GENERAL INFO

Title: /52 52_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475089
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BIN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -900.222422910 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0317 7.4704 -0.5250 8.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1754 -109.3521 -118.6678 -2.9485 1.1461 -9.3613

JOB |

Energies

Energy Value Units
SCF Done: -900.222422910 Eh
Zero-point correction 0.293823 Eh
Thermal correction to Energy 0.312943 Eh
Thermal correction to Enthalpy 0.313887 Eh
Thermal correction to Gibbs Free Energy 0.242326 Eh
Sum of electronic and zero-point Energies -899.928600 Eh
Sum of electronic and thermal Energies -899.909480 Eh
Sum of electronic and thermal Enthalpies -899.908536 Eh
Sum of electronic and thermal Free Energies -899.980097 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0317 7.4704 -0.5250 8.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1754 -109.3521 -118.6678 -2.9485 1.1461 -9.3613

JOB |

Energies

Energy Value Units
SCF Done: -900.875990462 Eh

Energy Value Units
HF -900.8759905 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9087 7.3237 -0.3983 7.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6061 -110.7980 -119.6620 -2.7752 1.0322 -9.5425

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